2-(3-hydroxypiperidin-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 584581
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H26N4O2/c1-12-16(15-4-5-18-7-13(15)8-19-12)9-20-17(23)11-21-6-2-3-14(22)10-21/h8,14,18,22H,2-7,9-11H2,1H3,(H,20,23)
• InChIKey: QUAFRSZRMRQNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(3-hydroxy-1-piperidinyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.728427
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.6158643
• LogD (pH = 7.4): -2.6050932
• Log P: -0.90324306
• 摩尔折射率: 89.8999 cm^3
• 极化性: 34.791187 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.89
• LOG S: -0.77
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4